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44e3033457 ... f0a02e3cf2

Author SHA1 Message Date
Anthony Scemama
f0a02e3cf2 Forgot file 2023-10-17 00:31:41 +02:00
Anthony Scemama
7b7db6786f SR correction OK 2023-10-17 00:29:34 +02:00
3 changed files with 94 additions and 6 deletions
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36
devel/sr_correction/density_matrices.irp.f Normal file
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@ -0,0 +1,36 @@
BEGIN_PROVIDER [ double precision, two_e_dm_mo_singlet, (mo_num, mo_num, mo_num, mo_num) ]
implicit none
BEGIN_DOC
! Ps(r1,r2,r1',r2') = 1/2 (P(r1,r2,r1',r2') + P(r1,r2,r2',r1'))
END_DOC
integer :: i,j,k,l
do l=1,mo_num
do k=1,mo_num
do j=1,mo_num
do i=1,mo_num
two_e_dm_mo_singlet(i,j,k,l) = 0.5d0 * (two_e_dm_mo(i,j,k,l) + two_e_dm_mo(i,j,l,k))
enddo
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, two_e_dm_mo_triplet, (mo_num, mo_num, mo_num, mo_num) ]
implicit none
BEGIN_DOC
! Ps(r1,r2,r1',r2') = 1/2 (P(r1,r2,r1',r2') - P(r1,r2,r2',r1'))
END_DOC
integer :: i,j,k,l
do l=1,mo_num
do k=1,mo_num
do j=1,mo_num
do i=1,mo_num
two_e_dm_mo_triplet(i,j,k,l) = 0.5d0 * (two_e_dm_mo(i,j,k,l) - two_e_dm_mo(i,j,l,k))
enddo
enddo
enddo
enddo
END_PROVIDER

48
devel/sr_correction/energy_mu.irp.f
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@ -64,17 +64,57 @@ BEGIN_PROVIDER [ double precision, correction_alpha_0 ]
! alpha_0(mu) * <Psi(mu)|W_bar_mu|Psi(mu)>
END_DOC
double precision :: one_e, two_e
integer :: k,l
double precision :: c0
double precision, external :: ddot
c0 = 0.5d0 * alpha_coef(0)
correction_alpha_0 = 0.d0
do l=1,mo_num
do k=1,mo_num
correction_alpha_0 += c0 * ddot (mo_num*mo_num, two_e_dm_mo(1,1,k,l), 1, W_bar_mu(1,1,k,l), 1)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, correction_alpha_1 ]
implicit none
BEGIN_DOC
! alpha_0(mu) * <Psi(mu)|W_bar_mu|Psi(mu)>_s + alpha_1(mu) * <Psi(mu)|W_bar_mu|Psi(mu)>_t
END_DOC
double precision :: c1, c0
integer :: k,l
double precision, external :: ddot
correction_alpha_0 = 0.d0
c0 = 0.5d0 * alpha_coef(0)
c1 = 0.5d0 * alpha_coef(1)
correction_alpha_1 = 0.d0
do l=1,mo_num
do k=1,mo_num
correction_alpha_0 += 0.5d0 * ddot (mo_num*mo_num, two_e_dm_mo(1,1,k,l), 1, W_bar_mu(1,1,k,l), 1)
correction_alpha_1 += c0 * ddot (mo_num*mo_num, two_e_dm_mo_singlet(1,1,k,l), 1, W_bar_mu(1,1,k,l), 1)
correction_alpha_1 += c1 * ddot (mo_num*mo_num, two_e_dm_mo_triplet(1,1,k,l), 1, W_bar_mu(1,1,k,l), 1)
enddo
enddo
correction_alpha_0 = correction_alpha_0*alpha_coef(0)
END_PROVIDER
BEGIN_PROVIDER [ double precision, correction_mu ]
implicit none
BEGIN_DOC
! alpha_0(mu) * <Psi(mu)|W_bar_mu|Psi(mu)>
END_DOC
integer :: k,l
double precision :: c0
double precision, external :: ddot
c0 = 0.5d0
correction_mu = 0.d0
do l=1,mo_num
do k=1,mo_num
correction_mu += c0 * ddot (mo_num*mo_num, two_e_dm_mo(1,1,k,l), 1, W_bar_mu(1,1,k,l), 1)
enddo
enddo
END_PROVIDER

16
devel/sr_correction/sr_correction.irp.f
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@ -8,7 +8,19 @@ end
subroutine run
implicit none
print *, '---'
print *, 'mu', mu_erf
print *, 'E(mu)', energy_mu
print *, 'correction', correction_alpha_0
print *, 'E = ', energy_mu + correction_alpha_0
print *, '---'
print *, 'W_bar(mu)', correction_mu
print *, 'E(mu) + <W_bar(mu)>', energy_mu + correction_mu
print *, '---'
print *, 'alpha_0', alpha_coef(0)
print *, 'correction 0', correction_alpha_0
print *, 'E(mu) + alpha_0 <W_bar(mu)> = ', energy_mu + correction_alpha_0
print *, '---'
print *, 'alpha_1', alpha_coef(1)
print *, 'correction 1', correction_alpha_1
print *, 'E(mu) + alpha_0 <W_bar(mu)>_s + alpha_1 <W_bar(mu)>_t = ', energy_mu + correction_alpha_1
print *, '---'
end